Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
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DOI: 10.1021/acs.jctc.2c00996
Abstract: We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes (tijkabc). Through our method, we can reduce… read more here.
Keywords: theory; energy coupled; triples energy; energy ... See more keywords
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00679
Abstract: In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista’s multireference formulation of the driven similarity renormalization group (DSRG). The DSRG method can be viewed as… read more here.
Keywords: multireference coupled; perturbative triples; coupled cluster; internally contracted ... See more keywords